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Compound Detail

CHEMBL3931186

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CC(C)(C(=O)N1CCCCC1)c1ccc2c(c1)nc1n2CCNC1Cc1ccc(C(=N)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3931186
Phase Preclinical
Structure Type MOL
InChI Key LGVDAFBCFAMLNA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
3.50
ALogP
5
HBA
3
HBD
100.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N6O
MW 458.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 6.0 6.0 1002.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 1002.0 nM 6.0 Inhibition of human thrombin assessed as reduction in release of free nitroanili... 27884512

Literature References

PubMed DOI Target Context # Activities
27884512 10.1016/j.bmc.2016.11.012 Prothrombin 1

Data from ChEMBL 36 via Core Engine